MMsINC Database Search


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MMsINC code: MMs02814946

Type: Neutral
Formula: C₁₁H₁₀N₄O₄

SMILES:

O=[N+]([O-])c1ccc(cc1)CCn1ccnc1[N+](=O)[O-]

InChI:

InChI=1/C11H10N4O4/c16-14(17)10-3-1-9(2-4-10)5-7-13-8-6-12-11(13)15(18)19/h1-4,6,8H,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.529 kcal/mol

Physical Properties
Molecular Weight: 262.225 g/mol	logS: -3.89468	SlogP: 2.20857	Reactive groups: 0

Topological Properties
Globularity: 0.0282096	Sterimol/B1: 2.48549	Sterimol/B2: 2.98256	Sterimol/B3: 3.74986
Sterimol/B4: 5.03572	Sterimol/L: 14.6774

Surface and Volume Properties
Accessible surface: 450.855	Positive charged surface: 207.308	Negative charged surface: 243.547	Volume: 221.5
Hydrophobic surface: 255.26	Hydrophilic surface: 195.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.